NPASS drugs

Drug Information

Drug ID:	NPD4541
Drug Name:
Molecular Formula:	C21H25FN6O2
Canonical SMILES:	CCCN(Cc1onc(n1)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F)CCC
Standard InCHI:	InChI=1S/C21H25FN6O2/c1-4-8-27(9-5-2)12-18-24-20(25-30-18)19-17-11-26(3)21(29)15-10-14(22)6-7-16(15)28(17)13-23-19/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3
Standard InCHIKey:	NOQIYRGMEFBZTI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4541

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	613
0.1-0.2	9610
0.2-0.3	14694
0.3-0.4	2605
0.4-0.5	1845
0.5-0.6	1297
0.6-0.7	219
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.75	NPC267811
Intermediate Similarity	0.7373	NPC116555
Intermediate Similarity	0.7163	NPC476341
Intermediate Similarity	0.7082	NPC935
Intermediate Similarity	0.7082	NPC267078
Intermediate Similarity	0.7051	NPC474357
Intermediate Similarity	0.7039	NPC470323
Remote Similarity	0.6971	NPC314281
Remote Similarity	0.6971	NPC16659
Remote Similarity	0.6971	NPC40530
Remote Similarity	0.6955	NPC317701
Remote Similarity	0.6942	NPC317054
Remote Similarity	0.6923	NPC265710
Remote Similarity	0.6887	NPC141612
Remote Similarity	0.6887	NPC17273
Remote Similarity	0.6887	NPC135601
Remote Similarity	0.686	NPC469529
Remote Similarity	0.683	NPC71238
Remote Similarity	0.6796	NPC32534
Remote Similarity	0.6794	NPC240088
Remote Similarity	0.6794	NPC473380
Remote Similarity	0.6792	NPC21429
Remote Similarity	0.6784	NPC153980
Remote Similarity	0.6784	NPC6865
Remote Similarity	0.6784	NPC471193
Remote Similarity	0.6784	NPC471194
Remote Similarity	0.678	NPC114637
Remote Similarity	0.678	NPC69843
Remote Similarity	0.6759	NPC476460
Remote Similarity	0.6741	NPC471191
Remote Similarity	0.674	NPC72956
Remote Similarity	0.674	NPC54981
Remote Similarity	0.6714	NPC477003
Remote Similarity	0.6713	NPC324091
Remote Similarity	0.67	NPC472260
Remote Similarity	0.6682	NPC133003
Remote Similarity	0.6681	NPC282247
Remote Similarity	0.6634	NPC242116
Remote Similarity	0.6623	NPC471192
Remote Similarity	0.6621	NPC326422
Remote Similarity	0.662	NPC191415
Remote Similarity	0.6602	NPC478182
Remote Similarity	0.6587	NPC63109
Remote Similarity	0.6564	NPC243850
Remote Similarity	0.6557	NPC284775
Remote Similarity	0.6555	NPC471943
Remote Similarity	0.6553	NPC478185
Remote Similarity	0.6552	NPC177996
Remote Similarity	0.6552	NPC470732
Remote Similarity	0.6552	NPC147983
Remote Similarity	0.653	NPC210123
Remote Similarity	0.6512	NPC270834
Remote Similarity	0.6512	NPC102755
Remote Similarity	0.6509	NPC151635
Remote Similarity	0.65	NPC116622
Remote Similarity	0.6498	NPC40455
Remote Similarity	0.6498	NPC476817
Remote Similarity	0.6495	NPC73994
Remote Similarity	0.6495	NPC88110
Remote Similarity	0.6494	NPC473218
Remote Similarity	0.6494	NPC470702
Remote Similarity	0.6476	NPC473376
Remote Similarity	0.6473	NPC81535
Remote Similarity	0.6466	NPC470703
Remote Similarity	0.6459	NPC56233
Remote Similarity	0.6456	NPC293487
Remote Similarity	0.6442	NPC478184
Remote Similarity	0.6435	NPC470205
Remote Similarity	0.6431	NPC74619
Remote Similarity	0.6429	NPC474389
Remote Similarity	0.6429	NPC474916
Remote Similarity	0.6422	NPC476527
Remote Similarity	0.6413	NPC79356
Remote Similarity	0.6413	NPC102592
Remote Similarity	0.6402	NPC83774
Remote Similarity	0.6396	NPC474180
Remote Similarity	0.6396	NPC188821
Remote Similarity	0.6396	NPC304203
Remote Similarity	0.639	NPC476297
Remote Similarity	0.6381	NPC478183
Remote Similarity	0.638	NPC117244
Remote Similarity	0.638	NPC473763
Remote Similarity	0.6376	NPC308931
Remote Similarity	0.6376	NPC99939
Remote Similarity	0.6372	NPC12649
Remote Similarity	0.6364	NPC473666
Remote Similarity	0.6343	NPC61011
Remote Similarity	0.634	NPC470731
Remote Similarity	0.634	NPC62995
Remote Similarity	0.6339	NPC128244
Remote Similarity	0.6338	NPC161861
Remote Similarity	0.6338	NPC252572
Remote Similarity	0.6333	NPC233380
Remote Similarity	0.6332	NPC472259
Remote Similarity	0.6327	NPC106118
Remote Similarity	0.6327	NPC477004
Remote Similarity	0.6322	NPC156003
Remote Similarity	0.6318	NPC327095
Remote Similarity	0.6318	NPC312942
Remote Similarity	0.6318	NPC17059
Remote Similarity	0.6318	NPC253987
Remote Similarity	0.6316	NPC57398
Remote Similarity	0.6311	NPC471199
Remote Similarity	0.63	NPC121327
Remote Similarity	0.6296	NPC11126
Remote Similarity	0.6291	NPC355
Remote Similarity	0.6273	NPC94752
Remote Similarity	0.6272	NPC469308
Remote Similarity	0.6267	NPC91179
Remote Similarity	0.6266	NPC19170
Remote Similarity	0.6266	NPC471615
Remote Similarity	0.6264	NPC77101
Remote Similarity	0.6262	NPC281094
Remote Similarity	0.6256	NPC228835
Remote Similarity	0.6256	NPC46895
Remote Similarity	0.6256	NPC478186
Remote Similarity	0.6256	NPC237414
Remote Similarity	0.6255	NPC54744
Remote Similarity	0.625	NPC157583
Remote Similarity	0.625	NPC64436
Remote Similarity	0.6245	NPC238945
Remote Similarity	0.6245	NPC143977
Remote Similarity	0.6244	NPC91895
Remote Similarity	0.624	NPC295452
Remote Similarity	0.624	NPC171393
Remote Similarity	0.6239	NPC167710
Remote Similarity	0.6239	NPC475286
Remote Similarity	0.6239	NPC174281
Remote Similarity	0.6233	NPC469938
Remote Similarity	0.623	NPC477176
Remote Similarity	0.623	NPC470729
Remote Similarity	0.6217	NPC295548
Remote Similarity	0.6216	NPC213629
Remote Similarity	0.6214	NPC117032
Remote Similarity	0.621	NPC471609
Remote Similarity	0.6207	NPC471155
Remote Similarity	0.6204	NPC474877
Remote Similarity	0.6195	NPC472539
Remote Similarity	0.6195	NPC472116
Remote Similarity	0.6195	NPC470787
Remote Similarity	0.6195	NPC472540
Remote Similarity	0.6193	NPC24864
Remote Similarity	0.6189	NPC297862
Remote Similarity	0.6184	NPC19696
Remote Similarity	0.6184	NPC295021
Remote Similarity	0.6184	NPC136957
Remote Similarity	0.618	NPC266249
Remote Similarity	0.618	NPC270241
Remote Similarity	0.6175	NPC234987
Remote Similarity	0.617	NPC320968
Remote Similarity	0.6169	NPC238499
Remote Similarity	0.6167	NPC472542
Remote Similarity	0.6167	NPC474195
Remote Similarity	0.6167	NPC272174
Remote Similarity	0.6167	NPC472541
Remote Similarity	0.6164	NPC225400
Remote Similarity	0.6154	NPC476219
Remote Similarity	0.6154	NPC282103
Remote Similarity	0.6151	NPC475736
Remote Similarity	0.6146	NPC470111
Remote Similarity	0.6141	NPC474896
Remote Similarity	0.614	NPC171317
Remote Similarity	0.6139	NPC277157
Remote Similarity	0.6137	NPC470786
Remote Similarity	0.6137	NPC472538
Remote Similarity	0.6136	NPC117027
Remote Similarity	0.6133	NPC216550
Remote Similarity	0.6132	NPC474196
Remote Similarity	0.6128	NPC123839
Remote Similarity	0.6123	NPC476526
Remote Similarity	0.6123	NPC329765
Remote Similarity	0.6123	NPC48117
Remote Similarity	0.6122	NPC207428
Remote Similarity	0.6116	NPC31097
Remote Similarity	0.6109	NPC244425
Remote Similarity	0.6109	NPC285923
Remote Similarity	0.6109	NPC15384
Remote Similarity	0.6103	NPC42372
Remote Similarity	0.6095	NPC236711
Remote Similarity	0.6091	NPC472861
Remote Similarity	0.6091	NPC113626
Remote Similarity	0.6091	NPC229893
Remote Similarity	0.6091	NPC184932
Remote Similarity	0.6085	NPC470203
Remote Similarity	0.6085	NPC225018
Remote Similarity	0.6085	NPC194881
Remote Similarity	0.6083	NPC248601
Remote Similarity	0.6083	NPC293216
Remote Similarity	0.6071	NPC255909
Remote Similarity	0.607	NPC207554
Remote Similarity	0.6068	NPC114209
Remote Similarity	0.6068	NPC54420
Remote Similarity	0.6067	NPC322064
Remote Similarity	0.6065	NPC226835
Remote Similarity	0.6064	NPC158055
Remote Similarity	0.6062	NPC272458
Remote Similarity	0.6061	NPC471944
Remote Similarity	0.6058	NPC469975
Remote Similarity	0.6055	NPC136441
Remote Similarity	0.605	NPC76544

Drug Structure

NPD4541 OpenBabel08211705262D 30 33 0 0 0 0 0 0 0 0999 V2000 -4.4118 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 4.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6799 1.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 3.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 2.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 2.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 2.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 3.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 3.4850 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -0.0275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 1.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -0.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 3.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 1.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 1.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 4.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 27 1 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 12 27 1 0 0 0 0 13 23 2 0 0 0 0 13 28 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 24 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 29 2 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014865
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9953485
ChEBI
CAS Number

Drug Properties

Molecular Weight	412.20
ALogP	-0.6075
MLogP	2.78
XLogP	3.058
HDA	6
HBD	0
Rotatable Bonds	11
TPSA	79.77
RO5 Violation	0